5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine

C15H16BrN7 — CID 86692151

IUPAC5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H16BrN7/c1-22(15-18-6-10(16)7-19-15)11-3-5-23(8-11)14-12-2-4-17-13(12)20-9-21-14/h2,4,6-7,9,11H,3,5,8H2,1H3,(H,17,20,21)/t11-/m1/s1
InChIKeyUHBCBUQTTGJFLB-LLVKDONJSA-N
MW374.25 g/mol
LogP2.23
Rot. Bonds3

About 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine

5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 86692151) has the molecular formula C15H16BrN7 and a molecular weight of 374.25 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID86692151
Molecular FormulaC15H16BrN7
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Name5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H16BrN7/c1-22(15-18-6-10(16)7-19-15)11-3-5-23(8-11)14-12-2-4-17-13(12)20-9-21-14/h2,4,6-7,9,11H,3,5,8H2,1H3,(H,17,20,21)/t11-/m1/s1
InChIKeyUHBCBUQTTGJFLB-LLVKDONJSA-N
XLogP2.23
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 86692151) is 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is CN(c1ncc(Br)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is UHBCBUQTTGJFLB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16BrN7/c1-22(15-18-6-10(16)7-19-15)11-3-5-23(8-11)14-12-2-4-17-13(12)20-9-21-14/h2,4,6-7,9,11H,3,5,8H2,1H3,(H,17,20,21)/t11-/m1/s1.
What are the key properties of 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 374.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 86692151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).